2-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid

C14H17FO3S — CID 175262242

IUPAC2-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC2SCCC2O)c(F)c1
InChIInChI=1S/C14H17FO3S/c1-8(14(17)18)9-2-3-10(11(15)6-9)7-13-12(16)4-5-19-13/h2-3,6,8,12-13,16H,4-5,7H2,1H3,(H,17,18)
InChIKeyQCXOOTYBQSBELR-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.42
Rot. Bonds4

About 2-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid

2-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid (PubChem CID 175262242) has the molecular formula C14H17FO3S and a molecular weight of 284.35 g/mol. Its IUPAC name is 2-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid
PubChem CID175262242
Molecular FormulaC14H17FO3S
Molecular Weight284.35 g/mol
Exact Mass284.09
IUPAC Name2-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC2SCCC2O)c(F)c1
InChIInChI=1S/C14H17FO3S/c1-8(14(17)18)9-2-3-10(11(15)6-9)7-13-12(16)4-5-19-13/h2-3,6,8,12-13,16H,4-5,7H2,1H3,(H,17,18)
InChIKeyQCXOOTYBQSBELR-UHFFFAOYSA-N
XLogP2.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid (CID 175262242) is 2-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CC2SCCC2O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid?
The InChIKey is QCXOOTYBQSBELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3S/c1-8(14(17)18)9-2-3-10(11(15)6-9)7-13-12(16)4-5-19-13/h2-3,6,8,12-13,16H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 2-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid?
2-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid has a molecular weight of 284.35 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 175262242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).